| Records |
| Author |
Dabaghmanesh, S.; Sarmadian, N.; Neyts, E.C.; Partoens, B. |
| Title |
A first principles study of p-type defects in LaCrO3 |
Type |
A1 Journal article |
| Year |
2017 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
| Volume |
19 |
Issue |
34 |
Pages |
22870-22876 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
Recently, Sr-doped LaCrO3 has been experimentally introduced as a new p-type transparent conducting oxide. It is demonstrated that substituting Sr for La results in inducing p-type conductivity in LaCrO3. Performing first principles calculations we study the electronic structure and formation energy of various point defects in LaCrO3. Our results for the formation energies show that in addition to Sr, two more divalent defects, Ca and Ba, substituting for La in LaCrO3, behave as shallow acceptors in line with previous experimental reports. We further demonstrate that under oxygen-poor growth conditions, these shallow acceptors will be compensated by intrinsic donor-like defects (an oxygen vacancy and Cr on an oxygen site), but in the oxygen-rich growth regime the shallow acceptors have the lowest formation energies between all considered defects and will lead to p-type conductivity. |
| Address |
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| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
| Language |
|
Wos |
000408671600026 |
Publication Date |
2017-08-01 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
ISSN  |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.123 |
Times cited |
16 |
Open Access |
OpenAccess |
| Notes |
; This work was supported by SIM vzw, Technologiepark 935, BE-9052 Zwijnaarde, Belgium, within the InterPoCo project of the H-INT-S horizontal program. The computational resources and services were provided by the Flemish Supercomputer Center and the HPC infrastructure of the University of Antwerp (CalcUA), both funded by the FWO-Vlaanderen and the Flemish Government. ; |
Approved |
Most recent IF: 4.123 |
| Call Number |
UA @ lucian @ c:irua:145621 |
Serial |
4735 |
| Permanent link to this record |
| |
|
| |
| Author |
Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D.; Volety, K.; Huyberechts, G.; Paul, J. |
| Title |
High throughput first-principles calculations of bixbyite oxides for TCO applications |
Type |
A1 Journal article |
| Year |
2014 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
| Volume |
16 |
Issue |
33 |
Pages |
17724-17733 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
| Abstract |
We present a high-throughput computing scheme based on density functional theory (DFT) to generate a class of oxides and screen them with the aim of identifying those that might be electronically appropriate for transparent conducting oxide (TCO) applications. The screening criteria used are a minimum band gap to ensure sufficient transparency, a band edge alignment consistent with easy n- or p-type dopability, and a minimum thermodynamic phase stability to be experimentally synthesizable. Following this scheme we screened 23 binary and 1518 ternary bixbyite oxides in order to identify promising candidates, which can then be a subject of an in-depth study. The results for the known TCOs are in good agreement with the reported data in the literature. We suggest a list of several new potential TCOs, including both n- and p-type compounds. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
| Language |
|
Wos |
000341064800041 |
Publication Date |
2014-07-07 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.123 |
Times cited |
23 |
Open Access |
|
| Notes |
; We gratefully acknowledge financial support from the IWT-Vlaanderen through the ISIMADE project (IWT-n 080023), the FWO-Vlaanderen through project G.0150.13 and a GOA fund from the University of Antwerp. This work was carried out using the HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center VSC, which is funded by the Hercules foundation and the Flemish Government (EWI Department). ; |
Approved |
Most recent IF: 4.123; 2014 IF: 4.493 |
| Call Number |
UA @ lucian @ c:irua:118263 |
Serial |
1469 |
| Permanent link to this record |
| |
|
| |
| Author |
Bekaert, J.; Saniz, R.; Partoens, B.; Lamoen, D. |
| Title |
Native point defects in CuIn1-xGaxSe2 : hybrid density functional calculations predict the origin of p- and n-type conductivity |
Type |
A1 Journal article |
| Year |
2014 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
| Volume |
16 |
Issue |
40 |
Pages |
22299-22308 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
| Abstract |
We have performed a first-principles study of the p- and n-type conductivity in CuIn1−xGaxSe2 due to native point defects, based on the HSE06 hybrid functional. Band alignment shows that the band gap becomes larger with x due to the increasing conduction band minimum, rendering it hard to establish n-type conductivity in CuGaSe2. From the defect formation energies, we find that In/GaCu is a shallow donor, while VCu, VIn/Ga and CuIn/Ga act as shallow acceptors. Using the total charge neutrality of ionized defects and intrinsic charge carriers to determine the Fermi level, we show that under In-rich growth conditions InCu causes strongly n-type conductivity in CuInSe2. Under increasingly In-poor growth conditions, the conductivity type in CuInSe2 alters to p-type and compensation of the acceptors by InCu reduces, as also observed in photoluminescence experiments. In CuGaSe2, the native acceptors pin the Fermi level far away from the conduction band minimum, thus inhibiting n-type conductivity. On the other hand, CuGaSe2 shows strong p-type conductivity under a wide range of Ga-poor growth conditions. Maximal p-type conductivity in CuIn1−xGaxSe2 is reached under In/Ga-poor growth conditions, in agreement with charge concentration measurements on samples with In/Ga-poor stoichiometry, and is primarily due to the dominant acceptor CuIn/Ga. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
| Language |
|
Wos |
000343072800042 |
Publication Date |
2014-09-05 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.123 |
Times cited |
43 |
Open Access |
|
| Notes |
; We gratefully acknowledge financial support from the science fund FWO-Flanders through project G.0150.13. The first-principles calculations have been carried out on the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Centre (VSC), supported financially by the Hercules foundation and the Flemish Government (EWI Department). We also like to thank Prof. S. Siebentritt of the University of Luxembourg for a presentation of her work on GIGS during a visit to our research group and for helpful discussions of our results. ; |
Approved |
Most recent IF: 4.123; 2014 IF: 4.493 |
| Call Number |
UA @ lucian @ c:irua:120465 |
Serial |
2284 |
| Permanent link to this record |
| |
|
| |
| Author |
Amini, M.N.; Dixit, H.; Saniz, R.; Lamoen, D.; Partoens, B. |
| Title |
The origin of p-type conductivity in ZnM2O4 (M = Co, Rh, Ir) spinels |
Type |
A1 Journal article |
| Year |
2014 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
| Volume |
16 |
Issue |
6 |
Pages |
2588-2596 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
| Abstract |
ZnM2O4 (M = Co, Rh, Ir) spinels are considered as a class of potential p-type transparent conducting oxides (TCOs). We report the formation energy of acceptor-like defects using first principles calculations with an advanced hybrid exchange-correlation functional (HSE06) within density functional theory (DFT). Due to the discrepancies between the theoretically obtained band gaps with this hybrid functional and the – scattered – experimental results, we also perform GW calculations to support the validity of the description of these spinels with the HSE06 functional. The considered defects are the cation vacancy and antisite defects, which are supposed to be the leading source of disorder in the spinel structures. We also discuss the band alignments in these spinels. The calculated formation energies indicate that the antisite defects ZnM (Zn replacing M, M = Co, Rh, Ir) and VZn act as shallow acceptors in ZnCo2O4, ZnRh2O4 and ZnIr2O4, which explains the experimentally observed p-type conductivity in those systems. Moreover, our systematic study indicates that the ZnIr antisite defect has the lowest formation energy in the group and it corroborates the highest p-type conductivity reported for ZnIr2O4 among the group of ZnM2O4 spinels. To gain further insight into factors affecting the p-type conductivity, we have also investigated the formation of localized small polarons by calculating the self-trapping energy of the holes. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
| Language |
|
Wos |
000329926700040 |
Publication Date |
2013-12-03 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.123 |
Times cited |
47 |
Open Access |
|
| Notes |
Fwo; Goa; Hercules |
Approved |
Most recent IF: 4.123; 2014 IF: 4.493 |
| Call Number |
UA @ lucian @ c:irua:114829 |
Serial |
2525 |
| Permanent link to this record |
| |
|
| |
| Author |
Schoeters, B.; Neyts, E.C.; Khalilov, U.; Pourtois, G.; Partoens, B. |
| Title |
Stability of Si epoxide defects in Si nanowires : a mixed reactive force field/DFT study |
Type |
A1 Journal article |
| Year |
2013 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
| Volume |
15 |
Issue |
36 |
Pages |
15091-15097 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
Modeling the oxidation process of silicon nanowires through reactive force field based molecular dynamics simulations suggests that the formation of Si epoxide defects occurs both at the Si/SiOx interface and at the nanowire surface, whereas for flat surfaces, this defect is experimentally observed to occur only at the interface as a result of stress. In this paper, we argue that the increasing curvature stabilizes the defect at the nanowire surface, as suggested by our density functional theory calculations. The latter can have important consequences for the opto-electronic properties of thin silicon nanowires, since the epoxide induces an electronic state within the band gap. Removing the epoxide defect by hydrogenation is expected to be possible but becomes increasingly difficult with a reduction of the diameter of the nanowires. |
| Address |
|
| Corporate Author |
|
Thesis |
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| Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
| Language |
|
Wos |
000323520600029 |
Publication Date |
2013-07-16 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.123 |
Times cited |
3 |
Open Access |
|
| Notes |
; BS gratefully acknowledges financial support of the IWT, Institute for the Promotion of Innovation by Science and Technology in Flanders, via the SBO project “SilaSol”. This work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish government and the Universiteit Antwerpen. ; |
Approved |
Most recent IF: 4.123; 2013 IF: 4.198 |
| Call Number |
UA @ lucian @ c:irua:110793 |
Serial |
3130 |
| Permanent link to this record |
| |
|
| |
| Author |
Amini, M.N.; Saniz, R.; Lamoen, D.; Partoens, B. |
| Title |
The role of the VZn-NO-H complex in the p-type conductivity in ZnO |
Type |
A1 Journal article |
| Year |
2015 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
| Volume |
17 |
Issue |
17 |
Pages |
5485-5489 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
| Abstract |
Past research efforts aiming at obtaining stable p-type ZnO have been based on complexes involving nitrogen doping. A recent experiment by (J. G. Reynolds et al., Appl. Phys. Lett., 2013, 102, 152114) demonstrated a significant ([similar]1018 cm−3) p-type behavior in N-doped ZnO films after appropriate annealing. The p-type conductivity was attributed to a VZnNOH shallow acceptor complex, formed by a Zn vacancy (VZn), N substituting O (NO), and H interstitial (Hi). We present here a first-principles hybrid functional study of this complex compared to the one without hydrogen. Our results confirm that the VZnNOH complex acts as an acceptor in ZnO. We find that H plays an important role, because it lowers the formation energy of the complex with respect to VZnNO, a complex known to exhibit (unstable) p-type behavior. However, this additional H atom also occupies the hole level at the origin of the shallow behavior of VZnNO, leaving only two states empty higher in the band gap and making the VZnNOH complex a deep acceptor. Therefore, we conclude that the cause of the observed p-type conductivity in experiment is not the presence of the VZnNOH complex, but probably the formation of the VZnNO complex during the annealing process. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
| Language |
|
Wos |
000349616400080 |
Publication Date |
2015-01-20 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.123 |
Times cited |
20 |
Open Access |
|
| Notes |
FWO G021614N; FWO G015013; FWO G018914N; GOA; Hercules |
Approved |
Most recent IF: 4.123; 2015 IF: 4.493 |
| Call Number |
c:irua:123218 |
Serial |
3592 |
| Permanent link to this record |
| |
|
| |
| Author |
Bekaert, J.; Khestanova, E.; Hopkinson, D.G.; Birkbeck, J.; Clark, N.; Zhu, M.; Bandurin, D.A.; Gorbachev, R.; Fairclough, S.; Zou, Y.; Hamer, M.; Terry, D.J.; Peters, J.J.P.; Sanchez, A.M.; Partoens, B.; Haigh, S.J.; Milošević, M.V.; Grigorieva, I., V |
| Title |
Enhanced superconductivity in few-layer TaS₂ due to healing by oxygenation |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Nano Letters |
Abbreviated Journal |
Nano Lett |
| Volume |
20 |
Issue |
5 |
Pages |
3808-3818 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
When approaching the atomically thin limit, defects and disorder play an increasingly important role in the properties of two-dimensional (2D) materials. While defects are generally thought to negatively affect superconductivity in 2D materials, here we demonstrate the contrary in the case of oxygenation of ultrathin tantalum disulfide (TaS2). Our first-principles calculations show that incorporation of oxygen into the TaS2 crystal lattice is energetically favorable and effectively heals sulfur vacancies typically present in these crystals, thus restoring the electronic band structure and the carrier density to the intrinsic characteristics of TaS2. Strikingly, this leads to a strong enhancement of the electron-phonon coupling, by up to 80% in the highly oxygenated limit. Using transport measurements on fresh and aged (oxygenated) few-layer TaS2, we found a marked increase of the superconducting critical temperature (T-c) upon aging, in agreement with our theory, while concurrent electron microscopy and electron-energy loss spectroscopy confirmed the presence of sulfur vacancies in freshly prepared TaS2 and incorporation of oxygen into the crystal lattice with time. Our work thus reveals the mechanism by which certain atomic-scale defects can be beneficial to superconductivity and opens a new route to engineer T-c in ultrathin materials. |
| Address |
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| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000535255300114 |
Publication Date |
2020-04-20 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1530-6984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
10.8 |
Times cited |
16 |
Open Access |
|
| Notes |
; This work was supported by Research Foundation-Flanders (FWO). J.Be. acknowledges support of a postdoctoral fellowship of the FWO. The computational resources and services used for the first-principles calculations in this work were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government-department EWI. S.J.H., D.H., and S.F. would like to thank the Engineering and Physical Sciences Research Council (EPSRC) U.K (grants EP/R031711/1, EP/P009050/1 and the Graphene NOWNANO CDT) and the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation program (grant agreement ERC-2016-STG-EvoluTEM-715502, the Hetero2D Synergy grant and EC-FET Graphene Flagship) for funding. We thank Diamond Light Source for access and support in use of the electron Physical Science Imaging Centre (Instrument E02 and proposal numbers EM19315 and MG21597) that contributed to the results presented here. ; |
Approved |
Most recent IF: 10.8; 2020 IF: 12.712 |
| Call Number |
UA @ admin @ c:irua:170264 |
Serial |
6507 |
| Permanent link to this record |
| |
|
| |
| Author |
Peelaers, H.; Partoens, B.; Peeters, F.M. |
| Title |
Formation and segregation energies of B and P doped and BP codoped silicon nanowires |
Type |
A1 Journal article |
| Year |
2006 |
Publication |
Nano letters |
Abbreviated Journal |
Nano Lett |
| Volume |
6 |
Issue |
12 |
Pages |
2781-2784 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Washington |
Editor |
|
| Language |
|
Wos |
000242786500026 |
Publication Date |
2006-11-02 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1530-6984;1530-6992; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
12.712 |
Times cited |
94 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 12.712; 2006 IF: 9.960 |
| Call Number |
UA @ lucian @ c:irua:62381 |
Serial |
1248 |
| Permanent link to this record |
| |
|
| |
| Author |
Peelaers, H.; Partoens, B.; Peeters, F.M. |
| Title |
Phonon band structure of Si nanowires: a stability analysis |
Type |
A1 Journal article |
| Year |
2009 |
Publication |
Nano letters |
Abbreviated Journal |
Nano Lett |
| Volume |
9 |
Issue |
1 |
Pages |
107-111 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
We present full ab initio calculations of the phonon band structure of thin Si nanowires oriented along the [110] direction. Using these phonon dispersion relations, we investigate the structural stability of these wires. We found that all studied wires were stable also when doped with either B or P, if the unit cell was taken sufficiently large along the wire axis. The evolution of the phonon dispersion relations and of the sound velocities with respect to the wire diameters is discussed. Softening is observed for acoustic modes and hardening for optical phonon modes with increasing wire diameters. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
Washington |
Editor |
|
| Language |
|
Wos |
000262519100020 |
Publication Date |
2008-12-03 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1530-6984;1530-6992; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
12.712 |
Times cited |
51 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 12.712; 2009 IF: 9.991 |
| Call Number |
UA @ lucian @ c:irua:76022 |
Serial |
2601 |
| Permanent link to this record |
| |
|
| |
| Author |
Nelissen, K.; Partoens, B.; Peeters, F.M. |
| Title |
Bubble, stripe, and ring phases in a two-dimensional cluster with competing interactions |
Type |
A1 Journal article |
| Year |
2005 |
Publication |
Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics |
Abbreviated Journal |
Phys Rev E |
| Volume |
71 |
Issue |
|
Pages |
066204,1-11 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
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| Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
| Language |
|
Wos |
000230275000049 |
Publication Date |
2005-06-06 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1539-3755;1550-2376; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.366 |
Times cited |
30 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 2.366; 2005 IF: 2.418 |
| Call Number |
UA @ lucian @ c:irua:62446 |
Serial |
258 |
| Permanent link to this record |
| |
|
| |
| Author |
Becker, T.; Nelissen, K.; Cleuren, B.; Partoens, B.; Van den Broeck, C. |
| Title |
Diffusion of interacting particles in discrete geometries: Equilibrium and dynamical properties |
Type |
A1 Journal article |
| Year |
2014 |
Publication |
Physical review : E : statistical, nonlinear, and soft matter physics |
Abbreviated Journal |
Phys Rev E |
| Volume |
90 |
Issue |
5 |
Pages |
052139 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
We expand on a recent study of a lattice model of interacting particles [Phys. Rev. Lett. 111, 110601 (2013)]. The adsorption isotherm and equilibrium fluctuations in particle number are discussed as a function of the interaction. Their behavior is similar to that of interacting particles in porous materials. Different expressions for the particle jump rates are derived from transition-state theory. Which expression should be used depends on the strength of the interparticle interactions. Analytical expressions for the self-and transport diffusion are derived when correlations, caused by memory effects in the environment, are neglected. The diffusive behavior is studied numerically with kinetic Monte Carlo (kMC) simulations, which reproduces the diffusion including correlations. The effect of correlations is studied by comparing the analytical expressions with the kMC simulations. It is found that the Maxwell-Stefan diffusion can exceed the self-diffusion. To our knowledge, this is the first time this is observed. The diffusive behavior in one-dimensional and higher-dimensional systems is qualitatively the same, with the effect of correlations decreasing for increasing dimension. The length dependence of both the self-and transport diffusion is studied for one-dimensional systems. For long lengths the self-diffusion shows a 1/L dependence. Finally, we discuss when agreement with experiments and simulations can be expected. The assumption that particles in different cavities do not interact is expected to hold quantitatively at low and medium particle concentrations if the particles are not strongly interacting. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
American Institute of Physics |
Place of Publication |
Woodbury (NY) |
Editor |
|
| Language |
|
Wos |
000345251500004 |
Publication Date |
2014-12-04 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1539-3755;1550-2376; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.366 |
Times cited |
8 |
Open Access |
|
| Notes |
; This work was supported by the Flemish Science Foundation (Fonds Wetenschappelijk Onderzoek), Project No. G.0388.11. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Hercules Foundation and the Flemish Government, Department EWI. ; |
Approved |
Most recent IF: 2.366; 2014 IF: 2.288 |
| Call Number |
UA @ lucian @ c:irua:122134 |
Serial |
700 |
| Permanent link to this record |
| |
|
| |
| Author |
Peelaers, H.; Partoens, B.; Tatyanenko, D.V.; Peeters, F.M. |
| Title |
Dynamics of scattering on a classical two-dimensional artificial atom |
Type |
A1 Journal article |
| Year |
2007 |
Publication |
Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics |
Abbreviated Journal |
Phys Rev E |
| Volume |
75 |
Issue |
3 |
Pages |
036606,1-8 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
A classical two-dimensional (2D) model for an artificial atom is used to make a numerical exact study of elastic and nonelastic scattering. Interesting differences in the scattering angle distribution between this model and the well-known Rutherford scattering are found in the small energy and/or small impact parameter scattering regime. For scattering off a classical 2D hydrogen atom different phenomena such as ionization, exchange of particles, and inelastic scattering can occur. A scattering regime diagram is constructed as function of the impact parameter (b) and the initial velocity (v) of the incoming particle. In a small regime of the (b,v) space the system exhibits chaos, which is studied in more detail. Analytic expressions for the scattering angle are given in the high impact parameter asymptotic limit. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
| Language |
|
Wos |
000245324700062 |
Publication Date |
2007-03-14 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1539-3755;1550-2376; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.366 |
Times cited |
1 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 2.366; 2007 IF: 2.483 |
| Call Number |
UA @ lucian @ c:irua:64290 |
Serial |
782 |
| Permanent link to this record |
| |
|
| |
| Author |
Nelissen, K.; Partoens, B.; Peeters, F.M. |
| Title |
Influence of a defect particle on the structure of a classical two-dimensional cluster |
Type |
A1 Journal article |
| Year |
2004 |
Publication |
Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics |
Abbreviated Journal |
Phys Rev E |
| Volume |
69 |
Issue |
|
Pages |
046605,1-6 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
| Language |
|
Wos |
000221253000064 |
Publication Date |
2004-04-16 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1539-3755;1550-2376; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.366 |
Times cited |
27 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 2.366; 2004 IF: NA |
| Call Number |
UA @ lucian @ c:irua:62443 |
Serial |
1611 |
| Permanent link to this record |
| |
|
| |
| Author |
Nelissen, K.; Partoens, B.; Peeters, F.M. |
| Title |
Influence of an ellipsoid on the angular order in a two-dimensional cluster |
Type |
A1 Journal article |
| Year |
2011 |
Publication |
Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics |
Abbreviated Journal |
Phys Rev E |
| Volume |
84 |
Issue |
3 |
Pages |
031405,1-031405,6 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
The influence of an ellipsoid on the angular order of two-dimensional classical clusters is investigated through Brownian dynamics simulations. We found the following: (1) The presence of an ellipsoid does not influence the start of the angular melting, but reduces the rate at which the inner rings can rotate with respect to each other. (2) Even a small eccentricity of the ellipsoid leads to a stabilization of the angular order of the system. (3) Depending on the position of the ellipsoid in the cluster, a reentrant behavior in the angular order is observed before full radial melting of the cluster sets in. (4) The ellipsoid can lead to a two-step angular melting process: First, the rotation of the inner rings with respect to each other is hindered by the ellipsoid, but on further increasing the kinetic energy of the system, the ellipsoid just starts to behave as a spherical particle with different mobility. The effect of an ellipsoid on the molten system does not depend crucially on the interparticle interaction, but a softer parabolic confinement reduces the angular stabilization. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
| Language |
|
Wos |
000296495000007 |
Publication Date |
2011-09-20 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1539-3755;1550-2376; |
ISBN |
|
Additional Links |
UA library record; WoS full record |
| Impact Factor |
2.366 |
Times cited |
|
Open Access |
|
| Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and CNPq. ; |
Approved |
Most recent IF: 2.366; 2011 IF: 2.255 |
| Call Number |
UA @ lucian @ c:irua:93612 |
Serial |
1615 |
| Permanent link to this record |
| |
|
| |
| Author |
Apolinario, S.W.S.; Partoens, B.; Peeters, F.M. |
| Title |
Inhomogeneous melting in anisotropically confined two-dimensional clusters |
Type |
A1 Journal article |
| Year |
2006 |
Publication |
Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics |
Abbreviated Journal |
Phys Rev E |
| Volume |
74 |
Issue |
3 |
Pages |
031107,1-11 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
| Language |
|
Wos |
000240870100019 |
Publication Date |
2006-09-12 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1539-3755;1550-2376; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.366 |
Times cited |
25 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 2.366; 2006 IF: 2.438 |
| Call Number |
UA @ lucian @ c:irua:60998 |
Serial |
1668 |
| Permanent link to this record |
| |
|
| |
| Author |
Tomecka, D.; Partoens, B.; Peeters, F.M. |
| Title |
Multistep radial melting in small two-dimensional classical clusters |
Type |
A1 Journal article |
| Year |
2005 |
Publication |
Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics |
Abbreviated Journal |
Phys Rev E |
| Volume |
71 |
Issue |
|
Pages |
062401,1-4 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
We report on a molecular dynamics study of small classical two-dimensional clusters with ringlike configurations. We focus on the particles motion at low temperatures before the radial and angular melting sets in. It is shown that in magic number configurations a local radial melting of subshells occur, which is related to the intershell rotation. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
| Language |
|
Wos |
000230274500084 |
Publication Date |
2005-06-23 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1539-3755;1550-2376; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.366 |
Times cited |
11 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 2.366; 2005 IF: 2.418 |
| Call Number |
UA @ lucian @ c:irua:62447 |
Serial |
2241 |
| Permanent link to this record |
| |
|
| |
| Author |
Kong, M.; Vagov, A.; Partoens, B.; Peeters, F.M.; Ferreira, W.P.; Farias, G.A. |
| Title |
Nonlinear screening in large two-dimensional Coulomb clusters |
Type |
A1 Journal article |
| Year |
2004 |
Publication |
Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics |
Abbreviated Journal |
Phys Rev E |
| Volume |
70 |
Issue |
|
Pages |
051807,1-6 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
| Language |
|
Wos |
000225970500071 |
Publication Date |
2004-11-22 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1539-3755;1550-2376; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.366 |
Times cited |
4 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 2.366; 2004 IF: NA |
| Call Number |
UA @ lucian @ c:irua:62444 |
Serial |
2358 |
| Permanent link to this record |
| |
|
| |
| Author |
Nelissen, K.; Matulis, A.; Partoens, B.; Kong, M.; Peeters, F.M. |
| Title |
Spectrum of classical two-dimensional Coulomb clusters |
Type |
A1 Journal article |
| Year |
2006 |
Publication |
Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics |
Abbreviated Journal |
Phys Rev E |
| Volume |
73 |
Issue |
1 |
Pages |
016607,1-7 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
| Language |
|
Wos |
000235008800095 |
Publication Date |
2006-01-17 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1539-3755;1550-2376; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.366 |
Times cited |
33 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 2.366; 2006 IF: 2.438 |
| Call Number |
UA @ lucian @ c:irua:56611 |
Serial |
3075 |
| Permanent link to this record |
| |
|
| |
| Author |
Ferreira, W.P.; Partoens, B.; Peeters, F.M.; Farias, G.A. |
| Title |
Structural phase transitions and unusual melting behavior in a classical two-dimensional Coulomb bound cluster |
Type |
A1 Journal article |
| Year |
2005 |
Publication |
Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics |
Abbreviated Journal |
Phys Rev E |
| Volume |
71 |
Issue |
|
Pages |
021501,1-4 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
| Language |
|
Wos |
000228245700023 |
Publication Date |
2005-02-09 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1539-3755;1550-2376; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.366 |
Times cited |
8 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 2.366; 2005 IF: 2.418 |
| Call Number |
UA @ lucian @ c:irua:62445 |
Serial |
3251 |
| Permanent link to this record |
| |
|
| |
| Author |
Apolinario, S.W.S.; Partoens, B.; Peeters, F.M. |
| Title |
Structure and spectrum of anisotropically confined two-dimensional clusters with logarithmic interaction |
Type |
A1 Journal article |
| Year |
2005 |
Publication |
Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics |
Abbreviated Journal |
Phys Rev E |
| Volume |
72 |
Issue |
|
Pages |
046122,1-7 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
We studied the structural and spectral properties of a classical system consisting of a finite number of particles, moving in two dimensions, and interacting through a repulsive logarithmic potential and held together by an anisotropic harmonic potential. Increasing the anisotropy of the confinement potential can drive the system from a two-dimensional (2D) to a one-dimensional (1D) configuration. This change occurs through a sequence of structural transitions of first and second order which are reflected in the normal mode frequencies. Our results of the ground state configurations are compared with recent experiments and we obtained a satisfactory agreement. The transition from the 1D line structure to the 2D structure occurs through a zigzag transition which is of second order. We found analytical expressions for the eigenfrequencies before the zigzag transition, which allowed us to obtain an analytical expression for the anisotropy parameter at which the zigzag transition occurs as a function of the number of particles in the system. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
| Language |
|
Wos |
000232931200034 |
Publication Date |
2005-10-18 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1539-3755;1550-2376; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.366 |
Times cited |
22 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 2.366; 2005 IF: 2.418 |
| Call Number |
UA @ lucian @ c:irua:62448 |
Serial |
3295 |
| Permanent link to this record |
| |
|
| |
| Author |
Kong, M.; Partoens, B.; Matulis, A.; Peeters, F.M. |
| Title |
Structure and spectrum of two-dimensional clusters confined in a hard wall potential |
Type |
A1 Journal article |
| Year |
2004 |
Publication |
Physical review : E : statistical physics, plasmas, fluids, and related interdisciplinary topics |
Abbreviated Journal |
Phys Rev E |
| Volume |
69 |
Issue |
|
Pages |
036412,1-10 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
| Language |
|
Wos |
000220729400077 |
Publication Date |
2004-04-01 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1539-3755;1550-2376; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.366 |
Times cited |
42 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 2.366; 2004 IF: NA |
| Call Number |
UA @ lucian @ c:irua:62442 |
Serial |
3298 |
| Permanent link to this record |
| |
|
| |
| Author |
Slachmuylders, A.; Partoens, B.; Magnus, W.; Peeters, F.M. |
| Title |
The effect of dielectric mismatch on excitons and trions in cylindrical semiconductor nanowires |
Type |
A1 Journal article |
| Year |
2008 |
Publication |
Journal of computational electronics |
Abbreviated Journal |
J Comput Electron |
| Volume |
|
Issue |
|
Pages |
|
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
S.l. |
Editor |
|
| Language |
|
Wos |
000208473800066 |
Publication Date |
2008-02-19 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1569-8025;1572-8137; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1.526 |
Times cited |
2 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 1.526; 2008 IF: NA |
| Call Number |
UA @ lucian @ c:irua:69620 |
Serial |
808 |
| Permanent link to this record |
| |
|
| |
| Author |
Castelano, L.K.; Hai, G.-Q.; Partoens, B.; Peeters, F.M. |
| Title |
Ground state configurations of vertically coupled quantum rings |
Type |
A1 Journal article |
| Year |
2007 |
Publication |
Physica status solidi: C: conferences and critical reviews |
Abbreviated Journal |
|
| Volume |
4 |
Issue |
2 |
Pages |
560-562 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Berlin |
Editor |
|
| Language |
|
Wos |
000245877200097 |
Publication Date |
2007-02-07 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1610-1634;1610-1642; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
1 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ lucian @ c:irua:69665 |
Serial |
1386 |
| Permanent link to this record |
| |
|
| |
| Author |
Callewaert, V.; Saniz, R.; Barbiellini, B.; Partoens, B. |
| Title |
Surface states and positron annihilation spectroscopy: results and prospects from a first-principles approach |
Type |
A1 Journal article |
| Year |
2017 |
Publication |
Journal of physics : conference series |
Abbreviated Journal |
|
| Volume |
791 |
Issue |
791 |
Pages |
012036 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
The trapping of positrons at the surface of a material can be exploited to study quite selectively the surface properties of the latter by means of positron annihilation spectroscopy techniques. To support these, it is desirable to be able to theoretically predict the existence of such positronic surface states and to describe their annihilation characteristics with core or valence surface electrons in a reliable way. Here, we build on the well-developed first-principles techniques for the study of positrons in bulk solids as well as on previous models for surfaces, and investigate two schemes that can improve the theoretical description of the interaction of positrons with surfaces. One is based on supplementing the local-density correlation potential with the corrugated image potential at the surface, and the other is based on the weighted-density approximation to correlation. We discuss our results for topological insulators, graphene layers, and quantum dots, with emphasis on the information that can be directly related to experiment. We also discuss some open theoretical problems that should be addressed by future research. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000400610500036 |
Publication Date |
2017-02-22 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1742-6588 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
1 |
Open Access |
|
| Notes |
We acknowledge financial support from FWO-Vlaanderen (projects G.0150.13 and G.0224.14N). This work was carried out using the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center (VSC), funded by the Hercules foundation and the Flemish Government (EWI Department). The work at Northeastern University was supported by the US Department of Energy (DOE), Office of Science, Basic Energy Sciences grant number DE-FG02-07ER46352 (core research), and benefited from Northeastern University’s Advanced Scientific Computation Center (ASCC), the NERSC supercomputing center through DOE grant number DE-AC02- 05CH11231, and support (applications to layered materials) from the DOE EFRC: Center for the Computational Design of Functional Layered Materials (CCDM) under DE-SC0012575. |
Approved |
Most recent IF: NA |
| Call Number |
CMT @ cmt @ c:irua:140847 |
Serial |
4425 |
| Permanent link to this record |
| |
|
| |
| Author |
Eijt, S.W.H.; Shi, W.; Mannheim, A.; Butterling, M.; Schut, H.; Egger, W.; Dickmann, M.; Hugenschmidt, C.; Shakeri, B.; Meulenberg, R.W.; Callewaert, V.; Saniz, R.; Partoens, B.; Barbiellini, B.; Bansil, A.; Melskens, J.; Zeman, M.; Smets, A.H.M.; Kulbak, M.; Hodes, G.; Cahen, D.; Brück, E. |
| Title |
New insights into the nanostructure of innovative thin film solar cells gained by positron annihilation spectroscopy |
Type |
A1 Journal article |
| Year |
2017 |
Publication |
Journal of physics : conference series |
Abbreviated Journal |
|
| Volume |
791 |
Issue |
791 |
Pages |
012021 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Recent studies showed that positron annihilation methods can provide key insights into the nanostructure and electronic structure of thin film solar cells. In this study, positron annihilation lifetime spectroscopy (PALS) is applied to investigate CdSe quantum dot (QD) light absorbing layers, providing evidence of positron trapping at the surfaces of the QDs. This enables one to monitor their surface composition and electronic structure. Further, 2D-Angular Correlation of Annihilation Radiation (2D-ACAR) is used to investigate the nanostructure of divacancies in photovoltaic-high-quality a-Si:H films. The collected momentum distributions were converted by Fourier transformation to the direct space representation of the electron-positron autocorrelation function. The evolution of the size of the divacancies as a function of hydrogen dilution during deposition of a-Si:H thin films was examined. Finally, we present a first positron Doppler Broadening of Annihilation Radiation (DBAR) study of the emerging class of highly efficient thin film solar cells based on perovskites. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000400610500021 |
Publication Date |
2017-02-22 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1742-6588 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
1 |
Open Access |
|
| Notes |
The work at Delft University of Technology was supported by the China Scholarship Council (CSC) grant of W.S., by ADEM, A green Deal in Energy Materials of the Ministry of Economic Affairs of The Netherlands (www.adem- innovationlab.nl), and the STW Vidi grant of A.S., Grant No. 10782. The PALS study is based upon experiments performed at the PLEPS instrument of the NEPOMUC facility at the Heinz Maier-Leibnitz Zentrum (MLZ), Garching, Germany, and was supported by the European Commission under the 7 th Framework Programme, Key Action: Strengthening the European Research Area, Research Infrastructures, Contract No. 226507, NMI3. The work at University of Maine was supported by the National Science Foundation under Grant No. DMR-1206940. Research at the University of Antwerp was supported by FWO grants G022414N and G015013. The work at Northeastern University was supported by the US Department of Energy (DOE), Office of Science, Basic Energy Sciences grant number DE-FG02-07ER46352 (core research), and benefited from Northeastern University's Advanced Scientific Computation Center (ASCC), the NERSC supercomputing center through DOE grant number DE-AC02-05CH11231, and support (applications to layered materials) from the DOE EFRC: Center for the Computational Design of Functional Layered Materials (CCDM) under DE-SC0012575. The work at the Weizmann Institute was supported by the Sidney E. Frank Foundation through the Israel Science Foundation, by the Israel Ministry of Science, and the Israel National Nano-Initiative. D.C. holds the Sylvia and Rowland Schaefer Chair in Energy Research. |
Approved |
Most recent IF: NA |
| Call Number |
CMT @ cmt @ c:irua:140850 |
Serial |
4426 |
| Permanent link to this record |
| |
|
| |
| Author |
Saniz, R.; Vercauteren, S.; Lamoen, D.; Partoens, B.; Barbiellini, B. |
| Title |
Accurate description of the van der Waals interaction of an electron-positron pair with the surface of a topological insulator |
Type |
P1 Proceeding |
| Year |
2014 |
Publication |
Journal of physics : conference series |
Abbreviated Journal |
|
| Volume |
505 |
Issue |
|
Pages |
012002 |
| Keywords |
P1 Proceeding; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
| Abstract |
Positrons can be trapped in localized states at the surface of a material, and thus quite selectively interact with core or valence surface electrons. Hence, advanced surface positron spectroscopy techniques can present the ideal tools to study a topological insulator, where surface states play a fundamental role. We analyze the problem of a positron at a TI surface, assuming that it is a weakly physisorbed positronium (Ps) atom. To determine if the surface of interest in a material can sustain such a physisorption, an accurate description of the underlying van der Waals (vdW) interaction is essential. We have developed a first-principles parameterfree method, based on the density functional theory, to extract key parameters determining the vdW interaction potential between a Ps atom and the surface of a given material. The method has been successfully applied to quartz and preliminary results on Bi2Te2Se indicate the existence of a positron surface state. We discuss the robustness of our predictions versus the most relevant approximations involved in our approach. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Bristol |
Editor |
|
| Language |
|
Wos |
000338216500002 |
Publication Date |
2014-04-28 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1742-6588;1742-6596; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
2 |
Open Access |
|
| Notes |
; We thank A. Weiss for very useful conversations. We acknowledge financial support from FWO-Vlaanderen (projectG.0150.13). This work was carried out using the HPC infrastructure of the University of Antwerp (CalcUA), adivision of the Flemish Supercomputer Center (VSC), funded by the Hercules foundation and the Flemish Government (EWI Department). B. B. is supported by DOE grants Nos. DE-FG02-07ER46352 and DE-AC02-05CH11231 for theory support at ALS, Berkeley, and a NERSC computer time allocation. ; |
Approved |
Most recent IF: NA |
| Call Number |
UA @ lucian @ c:irua:118264 |
Serial |
46 |
| Permanent link to this record |
| |
|
| |
| Author |
Partoens, B. |
| Title |
Spinorbit interactions : hide and seek |
Type |
A1 Journal article |
| Year |
2014 |
Publication |
Nature physics |
Abbreviated Journal |
Nat Phys |
| Volume |
10 |
Issue |
|
Pages |
333-334 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
It is commonly believed that solids with spatial inversion symmetry do not display spinorbit effects. However, first-principles calculations now reveal unexpected spin structure for centrosymmetric crystals |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000335371200003 |
Publication Date |
2014-04-11 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1745-2473; 1745-2481 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
22.806 |
Times cited |
8 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 22.806; 2014 IF: 20.147 |
| Call Number |
UA @ lucian @ c:irua:141068 |
Serial |
4608 |
| Permanent link to this record |
| |
|
| |
| Author |
Vansweevelt, R.; Mortet, V.; D' Haen, J.; Ruttens, bart; van Haesendonck, C.; Partoens, B.; Peeters, F.M.; Wagner, P. |
| Title |
Study on the giant positive magnetoresistance and Hall effect in ultrathin graphite flakes |
Type |
A1 Journal article |
| Year |
2011 |
Publication |
Physica status solidi : A : applications and materials science |
Abbreviated Journal |
Phys Status Solidi A |
| Volume |
208 |
Issue |
6 |
Pages |
1252-1258 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
In this paper, we report on the electronic transport properties of mesoscopic, ultrathin graphite flakes with a thickness corresponding to a stack of 150 graphene layers. The graphite flakes show an unexpectedly strong positive magnetoresistance (PMR) already at room temperature, which scales in good approximation with the square of the magnetic field. Furthermore, we show that the resistivity is unaffected by magnetic fields oriented in plane with the graphene layers. Hall effect measurements indicate that the charge carriers are p-type and their concentration increases with increasing temperature while the mobility is decreasing. The Hall voltage is non-linear in higher magnetic fields. Possible origins of the observed effects are discussed. Ball and stick model of the two topmost carbon layers of the hexagonal graphite structure. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000292945800008 |
Publication Date |
2011-02-24 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1862-6300; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1.775 |
Times cited |
8 |
Open Access |
|
| Notes |
; The authors gratefully acknowledge the support by FWO – Research Foundation Flanders (project G.0159.07 “Structural and electronic properties of biologically modified, graphene-based layers”), by the Federal Belgian Interuniversity Attraction Poles Programme BELSPO (project TAP VI P6/42 “Quantum effects in clusters and nanowires”) and by the Methusalem network “NANO – Antwerp-Hasselt,” funded by the Flemish Community. Technical assistance by Stoffel D. Janssens (magnet calibration and software development), Dr. Hong Yin (AFM-based thickness studies), Dr. Ronald Thoelen (data analysis), and Prof. Hans-Gerd Boyen (XPS spectroscopy) is greatly appreciated. ; |
Approved |
Most recent IF: 1.775; 2011 IF: 1.463 |
| Call Number |
UA @ lucian @ c:irua:91941 |
Serial |
3343 |
| Permanent link to this record |
| |
|
| |
| Author |
Slachmuylders, A.F.; Partoens, B.; Magnus, W.; Peeters, F.M. |
| Title |
Excitons and trions in cylindrical nanowires with dielectric mismatch |
Type |
A1 Journal article |
| Year |
2008 |
Publication |
Physica status solidi: C: conferences and critical reviews |
Abbreviated Journal |
|
| Volume |
5 |
Issue |
7 |
Pages |
2416-2419 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
|
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Berlin |
Editor |
|
| Language |
|
Wos |
000257507200009 |
Publication Date |
2008-02-20 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1862-6351; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
3 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ lucian @ c:irua:69641 |
Serial |
1127 |
| Permanent link to this record |
| |
|
| |
| Author |
Austing, D.G.; Payette, C.; Nair, S.V.; Yu, G.; Gupta, J.A.; Partoens, B.; Amaha, S.; Tarucha, S. |
| Title |
Scheme for coherently quenching resonant current in a three-level quantum dot energy level mixer |
Type |
A1 Journal article |
| Year |
2009 |
Publication |
Physica status solidi: C: conferences and critical reviews |
Abbreviated Journal |
|
| Volume |
6 |
Issue |
4 |
Pages |
940-943 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
We outline a scheme to create a dark state by three-level mixing that is potentially a useful tool for quantum coherent transport. Magnetic-field-induced intra-dot level mixing can lead to rich quantum superposition phenomena between three approaching single-particle states in a quantum dot when probed by the ground state of an adjacent weakly coupled quantum dot in the single-electron resonant tunnelling regime. The mixing relies on non-negligible anharmonicity and anisotropy in confining potentials of realistic quantum dots. Anti-crossing and transfer of strengths between resonances can be understood with a simple coherent level mixing model. Superposition can lead to the formation of a dark state by complete cancellation of an otherwise strong resonance. This is an all-electrical analogue of coherent population trapping seen in three-level-systems from quantum and atom optics. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
Berlin |
Editor |
|
| Language |
|
Wos |
000266597600040 |
Publication Date |
2008-12-12 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1862-6351;1610-1642; |
ISBN |
|
Additional Links |
UA library record; WoS full record |
| Impact Factor |
|
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: NA |
| Call Number |
UA @ lucian @ c:irua:86927 |
Serial |
2953 |
| Permanent link to this record |
